ACCESSION: MSBNK-RIKEN-PR303920
RECORD_TITLE: Arctigenin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Arctigenin
CH$COMPOUND_CLASS: Dibenzylbutyrolactone lignans
CH$FORMULA: C₂₁H₂₄O₆
CH$EXACT_MASS: 372.417
CH$SMILES: COC1=C(OC)C=C(C[C@H]2COC(=O)[C@@H]2CC2=CC(OC)=C(O)C=C2)C=C1
CH$IUPAC: InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
CH$LINK: INCHIKEY NQWVSMVXKMHKTF-JKSUJKDBSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.626317
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 373.1645649

PK$SPLASH: splash10-000i-0910000000-7f8a38d2e169df1c9a4d
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  94.04592 6.0 6
  107.04606 6.0 6
  121.06463 30.0 30
  122.03523 26.0 26
  131.05127 7.0 7
  137.05936 1000.0 999
  138.06322 113.0 113
  139.06494 7.0 7
  145.06316 14.0 14
  146.06644 9.0 9
  146.07278 26.0 26
  147.03979 6.0 6
  147.07622 5.0 5
  147.08289 12.0 12
  149.05795 26.0 26
  149.09521 8.0 8
  151.07588 95.0 95
  152.078 13.0 13
  159.08035 5.0 5
  160.09021 10.0 10
  162.06329 10.0 10
  165.04851 6.0 6
  165.05711 7.0 7
  165.08998 5.0 5
  175.07231 7.0 7
  177.05438 27.0 27
  177.08983 93.0 93
  178.09225 13.0 13
  179.06645 10.0 10
  189.08411 6.0 6
  189.09525 15.0 15
  191.09695 5.0 5
  191.10873 20.0 20
  201.09244 12.0 12
  203.1037 7.0 7
  205.08934 8.0 8
  217.08481 9.0 9
  219.10172 13.0 13
  235.11235 9.0 9
  245.09561 19.0 19
  245.10602 6.0 6
  246.10841 7.0 7
  259.07483 5.0 5
  261.09821 8.0 8
  262.09805 17.0 17
  263.1102 15.0 15
  273.09085 12.0 12
  274.09839 27.0 27
  275.10486 12.0 12
  277.1217 13.0 13
  290.08817 15.0 15
  290.10086 13.0 13
  291.09991 19.0 19
  291.11194 7.0 7
  304.108 5.0 5
  305.11514 36.0 36
  305.12894 13.0 13
  306.10913 8.0 8
  306.12015 11.0 11
  306.13089 9.0 9
  322.11853 13.0 13
//